69848166 -OEChem-03282421293D 29 31 0 1 0 0 0 0 0999 V2000 4.0336 2.1632 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -2.0192 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 0.8104 -1.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -2.1475 0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.0425 0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4080 0.6857 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 0.7050 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 0.0583 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 0.8926 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -1.4908 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 1.5676 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 -1.2463 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 1.1276 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 -1.5407 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.8577 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.4660 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 1.6657 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 0.0790 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 1.7065 -1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 0.1226 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -0.0718 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 1.5033 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 1.6336 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 2.5944 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 1.2752 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -3.1534 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 2.1476 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -2.5625 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -0.6673 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 29 1 0 0 0 0 M END > 69848166 > 0.6 > 1 > 19 1 -0.18 10 0.57 11 0.27 12 0.12 13 -0.15 14 -0.15 15 0.18 16 -0.15 2 -0.57 25 0.36 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.9 4 -0.55 5 0.2 7 0.27 8 -0.14 > 1.2 > 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 4 5 8 10 12 rings 6 3 5 6 7 9 11 rings 6 8 12 13 14 15 16 rings > 16 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0429CC6600000001 > 38.1886 > 35.614 > 10608611 8 18409727387274049932 10967382 1 18338798901478097520 11543360 7 15697996383833866424 11725454 13 16735198614464546045 12173636 292 18343025509863884229 12390115 104 18123768688446115564 12491281 212 18413114952349613232 12932764 1 17967534545458131738 13140716 1 18408885122823296450 13380535 21 18409738373794988454 13380535 76 18340765957555166847 13583140 156 17240473698008806273 13897977 150 18410570686901508476 14614273 12 18190454042272509910 14897335 6 18412259545351687440 15219456 202 18114466677644351473 15309172 13 18335988566821248857 15342168 16 18336838557961158789 15775835 57 18335425672797451844 16945 1 18266741268611566010 17844478 74 17749965348980035157 18175812 5 17822866272921150221 18186145 218 18342461409117560580 18219364 16 18334294219281734573 20449540 30 18270120252406015641 20510252 161 18198063783754923618 20525323 117 18338795748845677098 20715346 28 17895202068833190052 21486144 27 18408887313103480580 21501502 16 18410289241979220654 21639500 275 18339913827543253276 2334 1 18338797926531252714 23419403 2 15292123984200449819 23559900 14 18272938228938240676 25 1 18338233739342179820 2748010 2 18410864278007575246 350125 39 18266185122123601560 474 4 18342739563762928056 528886 8 18340201895394814786 63268167 104 18341329994261615896 633830 44 17987531316056212141 69090 78 18335417946356975611 74978 22 18412829058099611006 77492 1 17631444584017210905 8030462 33 17704068499716045728 81228 2 18044939227434492507 8272917 22 17839186208465097129 > 315.31 6.06 2.2 0.99 2.18 0.51 -0.01 -3.27 -0.04 0.58 0 -0.81 -0.29 -0.03 > 680.299 > 174.9 > 2 5 10 $$$$